2-[4-(2-hydroxy-4-methylbenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 621000
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)c2c(cc(cc2)C)O)CC(=O)N(CC1C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C20H19N3O3/c1-13-7-8-16(18(24)9-13)20(26)22-12-19(25)23(11-14(22)2)17-6-4-3-5-15(17)10-21/h3-9,14,24H,11-12H2,1-2H3
• InChIKey: QPOBKIHIIGPWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-hydroxy-4-methylbenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2-hydroxy-4-methylbenzoyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(2-hydroxy-4-methylbenzoyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 8.267787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0078564
• LogD (pH = 7.4): 2.9537885
• Log P: 3.008592
• 摩尔折射率: 97.6011 cm^3
• 极化性: 36.642628 Å^3
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.93
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 2